[(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 44351356
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| Compound Synonyms | CHEMBL340443 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C56H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWUMWCHTXIXFSW-OLQMYOCQSA-N |
| Fcsp3 | 0.2678571428571428 |
| Logs | -6.413 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.524 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2,9,10-tris[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 870.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 871.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -11.21757256923077 |
| Inchi | InChI=1S/C56H54O9/c1-37-44(57)36-43-52(63-47(59)31-27-40-20-12-7-13-21-40)51-38(2)45(62-46(58)30-26-39-18-10-6-11-19-39)34-35-56(51,5)54(65-49(61)33-29-42-24-16-9-17-25-42)53(50(37)55(43,3)4)64-48(60)32-28-41-22-14-8-15-23-41/h6-33,43,45,51-54H,2,34-36H2,1,3-5H3/b30-26+,31-27+,32-28+,33-29+/t43-,45-,51-,52+,53+,54-,56+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)/C=C/C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients